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ASINEX-ZINC01329155

 MMsINC code: MMs00236559
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20N4O3S/c1-28-14-9-10-19(29-2)18(12-14)24-20(27)13-30-22-15(6-5-11-23-22)21-25-16-7-3-4-8-17(16)26-21/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -6.66195  SlogP: 4.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189283  Sterimol/B1: 2.12201  Sterimol/B2: 2.63697  Sterimol/B3: 4.41225
  Sterimol/B4: 10.7174  Sterimol/L: 17.8497 
 
 Surface and Volume Properties
  Accessible surface: 718.788  Positive charged surface: 499.168  Negative charged surface: 219.62  Volume: 384.75
  Hydrophobic surface: 603.281  Hydrophilic surface: 115.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.